APPLICATION OF THE ELECTRONIC PROPERTIES OF CARBON NANOTUBES: COMPUTATION OF THE MAGNETIC PROPERTIES AND THE ~(13)C NMR SHIFTS

摘要

This lecture is devoted to the study of the electronic properties of carbon nanotubes, within a numerical/theoretical framework. Although the tight-binding approach is retained in the most cases, comparisons with experimental results are presented. Our lecture is separated onto three sections. After a brief introduction, of the structure and the general properties of carbon nanotubes, the first section describes the tight-binding method and its applications to the study of the electronic properties of nanotubes: density of states, band structure, etc. The seconds section presents results on the magnetic properties of carbon nanotubes computed with the tight-binding method. Here, the eigenproblem is expanded on a gauge-included localised orbital basis set (London-Pople's non-perturbative treatment), which has been used successfully for carbon systems: linear response quantities such as magnetic susceptibility are predictable. Finally, in the third section, an application of this theory is addressed, namely the computation of the ~(13)C nuclear magnetic resonance chemical shift. Theory/experiment comparison is also reported.